title: Single-particle and collective dynamics of methanol confined in carbon nanotubes: a computer simulation study.
abstract: We present the results of computer simulations of methanol confined in carbon nanotubes. Different levels of confinement were identified as a function of the nanotube radius and characterized using a pair-distribution function adapted to the cylindrical geometry of these systems. Dynamical properties of methanol were also analysed as a function of the nanotube size, both at the level of single-particle and collective properties. We found that confinement in narrow carbon nanotubes strongly affects the dynamical properties of methanol with respect to the bulk phase, due to the strong interaction with the carbon nanotube. In the other cases, confined methanol shows properties quite similar to those of the bulk phase. These phenomena are related to the peculiar hydrogen bonded network of methanol and are compared to the behaviour of water confined in similar conditions. The effect of nanotube flexibility on the dynamical properties of confined methanol is also discussed.
authors.affiliation: Interdisciplinary Laboratory for Computational Science (LISC), FBK-CMM and University of Trento, via Sommarive 18, I-38123 Povo (TN), Italy. garberoglio@fbk.eu
authors.forename: Giovanni
authors.initials: G
authors.lastname: Garberoglio